3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid

C17H9I4NO4 — CID 12988107

IUPAC3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O
InChIInChI=1S/C17H9I4NO4/c18-11-9-10(12(19)14(21)13(11)20)16(24)22(15(9)23)8(17(25)26)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,25,26)
InChIKeyZINDTJPXQXAJHW-UHFFFAOYSA-N
MW798.88 g/mol
LogP4.40
Rot. Bonds4

About 3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid

3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid (PubChem CID 12988107) has the molecular formula C17H9I4NO4 and a molecular weight of 798.88 g/mol. Its IUPAC name is 3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid
PubChem CID12988107
Molecular FormulaC17H9I4NO4
Molecular Weight798.88 g/mol
Exact Mass798.67
IUPAC Name3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O
InChIInChI=1S/C17H9I4NO4/c18-11-9-10(12(19)14(21)13(11)20)16(24)22(15(9)23)8(17(25)26)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,25,26)
InChIKeyZINDTJPXQXAJHW-UHFFFAOYSA-N
XLogP4.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500798.88
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
CID 1179739
(2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid
CID 67791576
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid
CID 154723091
(2S)-2-[18-[(1S)-1-carboxy-2-phenylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3-phenylpropanoic acid
CID 102360376
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
(2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 763401
2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
CID 43446699
2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid
CID 104570352
2-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propanoic acid
CID 175668475
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6919275
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650
(2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-phenylpropanoic acid
CID 40734881

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid?
The IUPAC name of 3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid (CID 12988107) is 3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid?
The canonical SMILES for 3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid is O=C(O)C(Cc1ccccc1)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O.
What is the InChIKey of 3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid?
The InChIKey is ZINDTJPXQXAJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9I4NO4/c18-11-9-10(12(19)14(21)13(11)20)16(24)22(15(9)23)8(17(25)26)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,25,26).
What are the key properties of 3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid?
3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid has a molecular weight of 798.88 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid is sourced from PubChem (CID 12988107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).